1-(5-fluoro-2-methylphenyl)-3-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]urea

• ChemBase编号: 783167
• 分子式: C18H25FN4O2
• 平均质量: 348.4151032
• 单一同位素质量: 348.19615428
• SMILES: C(=O)(N1CCC(NC(=O)Nc2cc(ccc2C)F)CC1)N1CCCC1
• Canonical SMILES: O=C(Nc1cc(F)ccc1C)NC1CCN(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H25FN4O2/c1-13-4-5-14(19)12-16(13)21-17(24)20-15-6-10-23(11-7-15)18(25)22-8-2-3-9-22/h4-5,12,15H,2-3,6-11H2,1H3,(H2,20,21,24)
• InChIKey: QENWRZBSBPGCBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-fluoro-2-methylphenyl)-3-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]urea
• IUPAC传统名: 1-(5-fluoro-2-methylphenyl)-3-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]urea
• 别名: N-(5-fluoro-2-methylphenyl)-N'-[1-(pyrrolidin-1-ylcarbonyl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 13.111739
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5305142
• LogD (pH = 7.4): 1.5305138
• Log P: 1.5305146
• 摩尔折射率: 95.4854 cm^3
• 极化性: 35.28485 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.27
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2